Logiciels scientifiques > Adme/Tox

HazardExpert est un outil idéal pour la prédiction rapide de toxicité du composé dans le processus de découverte de médicaments ou pendant la phase de recherche dispositionnelle.

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MetabolExpert is an ideal program for a quick prediction of the metabolic fate of a compound in the drug discovery process or during the dispositional research phase. It also helps the analysis of metabolic experiments.

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MexAlert was developed to be an ideal assistant for high-throughput screening. It is a quick and sensitive tool for indicating possibilities of first-pass metabolism. It flags compounds from an SDFile that have a high probability of being eliminated from the body in a first pass through the liver and kidney.

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Molecular polar surface area (PSA) is a descriptor showing the correlation with passive molecular transport through membranes, which allows prediction of human intestinal absorption, Caco-2 monolayers permeability, and blood-brain barrier penetration.

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Since the majority of drug candidates fail because of bioavailability problems, the early identification of poor absorption can save a huge amount of time and money. The most common screening method is based on Rule of 5.

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This package will flag compounds in your screening library or your entire sample collection for hazards associated with specific pharmacophores. This is a perfect way to remove toxic compounds from screening or to set up a warning flag for weighers and bench chemists and biologists.

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Elimination of cytotoxic compounds in the early phases of drug discovery can save substantial amounts of research and development costs. The nonlinearity, proven to be involved in the relationship between the molecular structure and ADME/Tox properties, explains the successful application of neural networks on this field.